#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/02/2230240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230240
loop_
_publ_author_name
'Keng, Thy Chun'
'Lo, Kong Mun'
'Ng, Seik Weng'
_publ_section_title
;
 Bis{μ-2-[(N,N-diisopropylcarbamothioyl)sulfanyl]acetato-κ²O:O'}bis(bis(4-chlorobenzyl){2-[(N,N-diisopropylcarbamothioyl)sulfanyl]acetato-κ²O,O'}tin(IV))
;
_journal_coeditor_code           BT5526
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m661
_journal_paper_doi               10.1107/S1600536811015716
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn2 (C7 H6 Cl)4 (C9 H16 N O2 S4)2]'
_chemical_formula_moiety         'C64 H88 Cl4 N4 O8 S8 Sn2'
_chemical_formula_sum            'C64 H88 Cl4 N4 O8 S8 Sn2'
_chemical_formula_weight         1677.04
_chemical_name_systematic
;
Bis{μ-2-[(N,N-diisopropylcarbamothioyl)sulfanyl]acetato-
κ²O:O'}bis(bis(4-chlorobenzyl){2-[(N,N-
diisopropylcarbamothioyl)sulfanyl]acetato-κ²O,O'}tin(IV))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.4464(5)
_cell_angle_beta                 101.0660(5)
_cell_angle_gamma                112.8168(5)
_cell_formula_units_Z            1
_cell_length_a                   11.02570(10)
_cell_length_b                   13.1588(2)
_cell_length_c                   14.5369(2)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.47
_cell_volume                     1866.82(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17479
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.8538
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0633P)²+1.4914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                7912
_reflns_number_total             8479
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5526.cif
_cod_data_source_block           I
_cod_database_code               2230240
_cod_database_fobs_code          2230240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.406607(11) 0.336032(10) 0.363697(8) 0.01541(5) Uani d . 1 1 . .
Cl Cl1 0.79909(7) 0.41135(6) 0.03727(5) 0.04089(15) Uani d . 1 1 . .
Cl Cl2 0.49005(7) 0.19243(6) 0.83012(4) 0.04131(15) Uani d . 1 1 . .
S S1 0.20626(5) -0.00123(4) 0.06705(3) 0.02075(10) Uani d . 1 1 . .
S S2 0.28467(6) -0.04328(4) 0.26242(4) 0.02568(11) Uani d . 1 1 . .
S S3 0.89452(5) 0.59366(4) 0.67643(3) 0.01785(10) Uani d . 1 1 . .
S S4 0.96621(5) 0.63196(4) 0.49095(3) 0.01809(10) Uani d . 1 1 . .
O O1 0.47770(14) 0.23694(12) 0.27828(10) 0.0198(3) Uani d . 1 1 . .
O O2 0.27222(14) 0.21691(12) 0.20565(10) 0.0199(3) Uani d . 1 1 . .
O O3 0.59477(13) 0.37482(11) 0.46061(10) 0.0181(3) Uani d . 1 1 . .
O O4 0.64367(13) 0.55367(11) 0.52227(10) 0.0169(3) Uani d . 1 1 . .
N N1 0.05428(17) -0.17675(14) 0.12945(12) 0.0187(3) Uani d . 1 1 . .
N N2 1.08837(17) 0.78195(14) 0.65749(12) 0.0200(3) Uani d . 1 1 . .
C C1 0.4573(2) 0.47745(16) 0.29490(14) 0.0191(4) Uani d . 1 1 . .
H H1A 0.3730 0.4786 0.2574 0.023 Uiso calc R 1 1 . .
H H1B 0.5066 0.5483 0.3438 0.023 Uiso calc R 1 1 . .
C C2 0.54474(19) 0.46880(16) 0.22990(14) 0.0184(4) Uani d . 1 1 . .
C C3 0.4923(2) 0.43674(17) 0.13091(15) 0.0215(4) Uani d . 1 1 . .
H H3 0.4018 0.4264 0.1037 0.026 Uiso calc R 1 1 . .
C C4 0.5703(2) 0.41951(18) 0.07087(15) 0.0255(4) Uani d . 1 1 . .
H H4 0.5337 0.3975 0.0034 0.031 Uiso calc R 1 1 . .
C C5 0.7014(2) 0.43497(18) 0.11127(17) 0.0264(4) Uani d . 1 1 . .
C C6 0.7578(2) 0.46882(18) 0.20934(16) 0.0251(4) Uani d . 1 1 . .
H H6 0.8489 0.4800 0.2360 0.030 Uiso calc R 1 1 . .
C C7 0.6792(2) 0.48612(17) 0.26803(15) 0.0214(4) Uani d . 1 1 . .
H H7 0.7175 0.5101 0.3353 0.026 Uiso calc R 1 1 . .
C C8 0.27651(19) 0.20341(16) 0.41890(14) 0.0192(4) Uani d . 1 1 . .
H H8A 0.1884 0.2090 0.4126 0.023 Uiso calc R 1 1 . .
H H8B 0.2584 0.1304 0.3791 0.023 Uiso calc R 1 1 . .
C C9 0.33225(19) 0.20376(15) 0.52141(14) 0.0177(4) Uani d . 1 1 . .
C C10 0.4326(2) 0.16432(18) 0.54665(16) 0.0232(4) Uani d . 1 1 . .
H H10 0.4674 0.1392 0.4982 0.028 Uiso calc R 1 1 . .
C C11 0.4821(2) 0.16130(19) 0.64091(17) 0.0272(4) Uani d . 1 1 . .
H H11 0.5506 0.1348 0.6572 0.033 Uiso calc R 1 1 . .
C C12 0.4302(2) 0.19759(18) 0.71133(16) 0.0258(4) Uani d . 1 1 . .
C C13 0.3319(2) 0.23779(17) 0.68898(15) 0.0232(4) Uani d . 1 1 . .
H H13 0.2976 0.2629 0.7377 0.028 Uiso calc R 1 1 . .
C C14 0.2840(2) 0.24098(16) 0.59425(15) 0.0207(4) Uani d . 1 1 . .
H H14 0.2169 0.2691 0.5787 0.025 Uiso calc R 1 1 . .
C C15 0.37035(19) 0.19069(16) 0.20849(14) 0.0185(4) Uani d . 1 1 . .
C C16 0.3714(2) 0.10820(17) 0.12758(15) 0.0215(4) Uani d . 1 1 . .
H H16A 0.4317 0.0730 0.1536 0.026 Uiso calc R 1 1 . .
H H16B 0.4107 0.1503 0.0803 0.026 Uiso calc R 1 1 . .
C C17 0.1718(2) -0.08442(16) 0.15656(14) 0.0188(4) Uani d . 1 1 . .
C C18 0.0199(2) -0.26663(17) 0.18707(15) 0.0218(4) Uani d . 1 1 . .
H H18 -0.0696 -0.3276 0.1491 0.026 Uiso calc R 1 1 . .
C C19 0.1204(2) -0.32062(19) 0.19771(17) 0.0281(4) Uani d . 1 1 . .
H H19A 0.1313 -0.3439 0.1345 0.042 Uiso calc R 1 1 . .
H H19B 0.0858 -0.3866 0.2264 0.042 Uiso calc R 1 1 . .
H H19C 0.2086 -0.2660 0.2390 0.042 Uiso calc R 1 1 . .
C C20 -0.0031(3) -0.2275(2) 0.28203(17) 0.0324(5) Uani d . 1 1 . .
H H20A -0.0682 -0.1936 0.2708 0.049 Uiso calc R 1 1 . .
H H20B 0.0835 -0.1715 0.3244 0.049 Uiso calc R 1 1 . .
H H20C -0.0394 -0.2921 0.3121 0.049 Uiso calc R 1 1 . .
C C21 -0.0494(2) -0.19933(17) 0.03826(14) 0.0213(4) Uani d . 1 1 . .
H H21 -0.0217 -0.1286 0.0126 0.026 Uiso calc R 1 1 . .
C C22 -0.0516(2) -0.2910(2) -0.03654(15) 0.0281(4) Uani d . 1 1 . .
H H22A 0.0401 -0.2707 -0.0456 0.042 Uiso calc R 1 1 . .
H H22B -0.1144 -0.2988 -0.0973 0.042 Uiso calc R 1 1 . .
H H22C -0.0820 -0.3626 -0.0149 0.042 Uiso calc R 1 1 . .
C C23 -0.1897(2) -0.22522(19) 0.05571(16) 0.0263(4) Uani d . 1 1 . .
H H23A -0.1834 -0.1640 0.1041 0.039 Uiso calc R 1 1 . .
H H23B -0.2219 -0.2960 0.0784 0.039 Uiso calc R 1 1 . .
H H23C -0.2537 -0.2323 -0.0042 0.039 Uiso calc R 1 1 . .
C C24 0.66742(17) 0.46904(15) 0.52041(12) 0.0144(3) Uani d . 1 1 . .
C C25 0.78688(18) 0.46587(15) 0.58999(14) 0.0176(3) Uani d . 1 1 . .
H H25A 0.8435 0.4459 0.5526 0.021 Uiso calc R 1 1 . .
H H25B 0.7510 0.4049 0.6249 0.021 Uiso calc R 1 1 . .
C C26 0.99540(18) 0.68054(16) 0.60723(14) 0.0167(3) Uani d . 1 1 . .
C C27 1.1767(2) 0.87019(16) 0.61264(15) 0.0209(4) Uani d . 1 1 . .
H H27 1.2361 0.9355 0.6667 0.025 Uiso calc R 1 1 . .
C C28 1.0951(2) 0.91474(17) 0.54522(16) 0.0237(4) Uani d . 1 1 . .
H H28A 1.0353 0.9356 0.5775 0.036 Uiso calc R 1 1 . .
H H28B 1.0400 0.8562 0.4876 0.036 Uiso calc R 1 1 . .
H H28C 1.1575 0.9811 0.5271 0.036 Uiso calc R 1 1 . .
C C29 1.2744(2) 0.83578(19) 0.56923(18) 0.0282(5) Uani d . 1 1 . .
H H29A 1.3235 0.8079 0.6162 0.042 Uiso calc R 1 1 . .
H H29B 1.3397 0.9012 0.5519 0.042 Uiso calc R 1 1 . .
H H29C 1.2226 0.7762 0.5118 0.042 Uiso calc R 1 1 . .
C C30 1.1115(2) 0.81703(18) 0.76301(15) 0.0267(4) Uani d . 1 1 . .
H H30 1.0487 0.7518 0.7848 0.032 Uiso calc R 1 1 . .
C C31 1.0746(2) 0.9154(2) 0.78689(17) 0.0342(5) Uani d . 1 1 . .
H H31A 0.9812 0.8960 0.7509 0.051 Uiso calc R 1 1 . .
H H31B 1.1373 0.9821 0.7694 0.051 Uiso calc R 1 1 . .
H H31C 1.0818 0.9312 0.8557 0.051 Uiso calc R 1 1 . .
C C32 1.2568(3) 0.8413(2) 0.81602(17) 0.0349(5) Uani d . 1 1 . .
H H32A 1.2698 0.8646 0.8849 0.052 Uiso calc R 1 1 . .
H H32B 1.3215 0.9018 0.7933 0.052 Uiso calc R 1 1 . .
H H32C 1.2723 0.7732 0.8038 0.052 Uiso calc R 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Sn1 C8 . . 99.59(6) ?
O3 Sn1 C1 . . 101.45(6) ?
C8 Sn1 C1 . . 155.32(8) ?
O3 Sn1 O1 . . 81.59(5) ?
C8 Sn1 O1 . . 97.84(7) ?
C1 Sn1 O1 . . 97.86(6) ?
O3 Sn1 O4 . 2_666 89.62(5) ?
C8 Sn1 O4 . 2_666 81.34(6) ?
C1 Sn1 O4 . 2_666 86.03(6) ?
O1 Sn1 O4 . 2_666 170.93(5) ?
O3 Sn1 O2 . . 138.32(5) ?
C8 Sn1 O2 . . 85.30(6) ?
C1 Sn1 O2 . . 87.52(6) ?
O1 Sn1 O2 . . 56.78(5) ?
O4 Sn1 O2 2_666 . 131.86(5) ?
C17 S1 C16 . . 101.28(10) ?
C25 S3 C26 . . 102.78(9) ?
C15 O1 Sn1 . . 97.25(12) ?
C15 O2 Sn1 . . 84.57(11) ?
C24 O3 Sn1 . . 124.97(12) ?
C24 O4 Sn1 . 2_666 134.92(12) ?
C17 N1 C21 . . 122.40(16) ?
C17 N1 C18 . . 122.23(16) ?
C21 N1 C18 . . 115.34(16) ?
C26 N2 C30 . . 122.54(17) ?
C26 N2 C27 . . 123.08(17) ?
C30 N2 C27 . . 114.38(16) ?
C2 C1 Sn1 . . 109.47(13) ?
C2 C1 H1A . . 109.8 ?
Sn1 C1 H1A . . 109.8 ?
C2 C1 H1B . . 109.8 ?
Sn1 C1 H1B . . 109.8 ?
H1A C1 H1B . . 108.2 ?
C3 C2 C7 . . 118.34(18) ?
C3 C2 C1 . . 121.19(18) ?
C7 C2 C1 . . 120.35(18) ?
C2 C3 C4 . . 121.21(19) ?
C2 C3 H3 . . 119.4 ?
C4 C3 H3 . . 119.4 ?
C5 C4 C3 . . 118.7(2) ?
C5 C4 H4 . . 120.6 ?
C3 C4 H4 . . 120.6 ?
C4 C5 C6 . . 121.64(19) ?
C4 C5 Cl1 . . 119.24(18) ?
C6 C5 Cl1 . . 119.12(17) ?
C5 C6 C7 . . 118.9(2) ?
C5 C6 H6 . . 120.5 ?
C7 C6 H6 . . 120.5 ?
C6 C7 C2 . . 121.11(19) ?
C6 C7 H7 . . 119.4 ?
C2 C7 H7 . . 119.4 ?
C9 C8 Sn1 . . 114.60(13) ?
C9 C8 H8A . . 108.6 ?
Sn1 C8 H8A . . 108.6 ?
C9 C8 H8B . . 108.6 ?
Sn1 C8 H8B . . 108.6 ?
H8A C8 H8B . . 107.6 ?
C14 C9 C10 . . 118.02(19) ?
C14 C9 C8 . . 121.19(17) ?
C10 C9 C8 . . 120.77(18) ?
C11 C10 C9 . . 121.24(19) ?
C11 C10 H10 . . 119.4 ?
C9 C10 H10 . . 119.4 ?
C10 C11 C12 . . 119.10(19) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C13 C12 C11 . . 121.1(2) ?
C13 C12 Cl2 . . 119.33(17) ?
C11 C12 Cl2 . . 119.54(17) ?
C12 C13 C14 . . 119.1(2) ?
C12 C13 H13 . . 120.5 ?
C14 C13 H13 . . 120.5 ?
C13 C14 C9 . . 121.42(19) ?
C13 C14 H14 . . 119.3 ?
C9 C14 H14 . . 119.3 ?
O2 C15 O1 . . 121.24(18) ?
O2 C15 C16 . . 121.85(17) ?
O1 C15 C16 . . 116.83(17) ?
C15 C16 S1 . . 114.07(14) ?
C15 C16 H16A . . 108.7 ?
S1 C16 H16A . . 108.7 ?
C15 C16 H16B . . 108.7 ?
S1 C16 H16B . . 108.7 ?
H16A C16 H16B . . 107.6 ?
N1 C17 S2 . . 126.05(15) ?
N1 C17 S1 . . 114.75(14) ?
S2 C17 S1 . . 119.19(12) ?
N1 C18 C20 . . 112.71(18) ?
N1 C18 C19 . . 112.50(16) ?
C20 C18 C19 . . 113.09(18) ?
N1 C18 H18 . . 105.9 ?
C20 C18 H18 . . 105.9 ?
C19 C18 H18 . . 105.9 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N1 C21 C22 . . 111.51(17) ?
N1 C21 C23 . . 111.22(17) ?
C22 C21 C23 . . 112.33(18) ?
N1 C21 H21 . . 107.2 ?
C22 C21 H21 . . 107.2 ?
C23 C21 H21 . . 107.2 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O4 C24 O3 . . 124.49(17) ?
O4 C24 C25 . . 122.89(16) ?
O3 C24 C25 . . 112.62(15) ?
C24 C25 S3 . . 115.96(13) ?
C24 C25 H25A . . 108.3 ?
S3 C25 H25A . . 108.3 ?
C24 C25 H25B . . 108.3 ?
S3 C25 H25B . . 108.3 ?
H25A C25 H25B . . 107.4 ?
N2 C26 S4 . . 126.15(15) ?
N2 C26 S3 . . 114.39(14) ?
S4 C26 S3 . . 119.44(11) ?
N2 C27 C28 . . 112.35(16) ?
N2 C27 C29 . . 113.67(16) ?
C28 C27 C29 . . 113.65(18) ?
N2 C27 H27 . . 105.4 ?
C28 C27 H27 . . 105.4 ?
C29 C27 H27 . . 105.4 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
N2 C30 C31 . . 111.48(18) ?
N2 C30 C32 . . 110.90(19) ?
C31 C30 C32 . . 112.58(19) ?
N2 C30 H30 . . 107.2 ?
C31 C30 H30 . . 107.2 ?
C32 C30 H30 . . 107.2 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C30 C32 H32A . . 109.5 ?
C30 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C30 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O3 . 2.1083(13) ?
Sn1 C8 . 2.136(2) ?
Sn1 C1 . 2.1451(19) ?
Sn1 O1 . 2.1585(14) ?
Sn1 O4 2_666 2.3661(13) ?
Sn1 O2 . 2.4524(14) ?
Cl1 C5 . 1.744(2) ?
Cl2 C12 . 1.745(2) ?
S1 C17 . 1.795(2) ?
S1 C16 . 1.798(2) ?
S2 C17 . 1.663(2) ?
S3 C25 . 1.7945(19) ?
S3 C26 . 1.805(2) ?
S4 C26 . 1.6609(19) ?
O1 C15 . 1.282(2) ?
O2 C15 . 1.252(2) ?
O3 C24 . 1.286(2) ?
O4 C24 . 1.238(2) ?
O4 Sn1 2_666 2.3661(13) ?
N1 C17 . 1.336(3) ?
N1 C21 . 1.489(2) ?
N1 C18 . 1.497(2) ?
N2 C26 . 1.341(2) ?
N2 C30 . 1.494(3) ?
N2 C27 . 1.503(2) ?
C1 C2 . 1.499(3) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.392(3) ?
C2 C7 . 1.397(3) ?
C3 C4 . 1.396(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.377(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.386(3) ?
C6 C7 . 1.387(3) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 C9 . 1.498(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C14 . 1.395(3) ?
C9 C10 . 1.400(3) ?
C10 C11 . 1.385(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.389(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.381(3) ?
C13 C14 . 1.389(3) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.514(3) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C18 C20 . 1.520(3) ?
C18 C19 . 1.525(3) ?
C18 H18 . 1.0000 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 C22 . 1.520(3) ?
C21 C23 . 1.528(3) ?
C21 H21 . 1.0000 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 C25 . 1.517(2) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C27 C28 . 1.521(3) ?
C27 C29 . 1.529(3) ?
C27 H27 . 1.0000 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 C31 . 1.523(3) ?
C30 C32 . 1.529(3) ?
C30 H30 . 1.0000 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Sn1 O1 C15 . . . . 175.44(12) ?
C8 Sn1 O1 C15 . . . . 76.84(12) ?
C1 Sn1 O1 C15 . . . . -84.06(12) ?
O2 Sn1 O1 C15 . . . . -2.27(11) ?
O3 Sn1 O2 C15 . . . . -1.10(14) ?
C8 Sn1 O2 C15 . . . . -100.24(12) ?
C1 Sn1 O2 C15 . . . . 103.39(12) ?
O1 Sn1 O2 C15 . . . . 2.31(11) ?
O4 Sn1 O2 C15 2_666 . . . -174.20(10) ?
C8 Sn1 O3 C24 . . . . -115.23(15) ?
C1 Sn1 O3 C24 . . . . 51.79(15) ?
O1 Sn1 O3 C24 . . . . 148.18(15) ?
O4 Sn1 O3 C24 2_666 . . . -34.08(14) ?
O2 Sn1 O3 C24 . . . . 151.06(13) ?
O3 Sn1 C1 C2 . . . . 71.86(14) ?
C8 Sn1 C1 C2 . . . . -140.16(17) ?
O1 Sn1 C1 C2 . . . . -11.10(14) ?
O4 Sn1 C1 C2 2_666 . . . 160.66(13) ?
O2 Sn1 C1 C2 . . . . -67.08(13) ?
Sn1 C1 C2 C3 . . . . 104.94(18) ?
Sn1 C1 C2 C7 . . . . -71.1(2) ?
C7 C2 C3 C4 . . . . 1.5(3) ?
C1 C2 C3 C4 . . . . -174.57(19) ?
C2 C3 C4 C5 . . . . -0.1(3) ?
C3 C4 C5 C6 . . . . -1.1(3) ?
C3 C4 C5 Cl1 . . . . 178.89(16) ?
C4 C5 C6 C7 . . . . 0.8(3) ?
Cl1 C5 C6 C7 . . . . -179.18(16) ?
C5 C6 C7 C2 . . . . 0.7(3) ?
C3 C2 C7 C6 . . . . -1.8(3) ?
C1 C2 C7 C6 . . . . 174.30(18) ?
O3 Sn1 C8 C9 . . . . 22.00(14) ?
C1 Sn1 C8 C9 . . . . -126.20(18) ?
O1 Sn1 C8 C9 . . . . 104.73(14) ?
O4 Sn1 C8 C9 2_666 . . . -66.14(13) ?
O2 Sn1 C8 C9 . . . . 160.25(14) ?
Sn1 C8 C9 C14 . . . . 104.11(18) ?
Sn1 C8 C9 C10 . . . . -77.3(2) ?
C14 C9 C10 C11 . . . . 0.5(3) ?
C8 C9 C10 C11 . . . . -178.15(19) ?
C9 C10 C11 C12 . . . . 0.4(3) ?
C10 C11 C12 C13 . . . . -0.9(3) ?
C10 C11 C12 Cl2 . . . . 179.14(17) ?
C11 C12 C13 C14 . . . . 0.5(3) ?
Cl2 C12 C13 C14 . . . . -179.55(16) ?
C12 C13 C14 C9 . . . . 0.5(3) ?
C10 C9 C14 C13 . . . . -0.9(3) ?
C8 C9 C14 C13 . . . . 177.72(18) ?
Sn1 O2 C15 O1 . . . . -3.81(18) ?
Sn1 O2 C15 C16 . . . . 179.68(18) ?
Sn1 O1 C15 O2 . . . . 4.3(2) ?
Sn1 O1 C15 C16 . . . . -178.97(14) ?
O2 C15 C16 S1 . . . . -33.0(2) ?
O1 C15 C16 S1 . . . . 150.36(15) ?
C17 S1 C16 C15 . . . . -70.97(16) ?
C21 N1 C17 S2 . . . . 171.63(15) ?
C18 N1 C17 S2 . . . . -10.5(3) ?
C21 N1 C17 S1 . . . . -9.1(2) ?
C18 N1 C17 S1 . . . . 168.77(14) ?
C16 S1 C17 N1 . . . . -177.62(15) ?
C16 S1 C17 S2 . . . . 1.75(14) ?
C17 N1 C18 C20 . . . . 68.3(2) ?
C21 N1 C18 C20 . . . . -113.7(2) ?
C17 N1 C18 C19 . . . . -61.0(2) ?
C21 N1 C18 C19 . . . . 116.98(19) ?
C17 N1 C21 C22 . . . . 105.8(2) ?
C18 N1 C21 C22 . . . . -72.1(2) ?
C17 N1 C21 C23 . . . . -127.9(2) ?
C18 N1 C21 C23 . . . . 54.1(2) ?
Sn1 O4 C24 O3 2_666 . . . 118.97(18) ?
Sn1 O4 C24 C25 2_666 . . . -60.7(2) ?
Sn1 O3 C24 O4 . . . . -7.9(3) ?
Sn1 O3 C24 C25 . . . . 171.81(11) ?
O4 C24 C25 S3 . . . . -0.3(2) ?
O3 C24 C25 S3 . . . . 179.99(13) ?
C26 S3 C25 C24 . . . . -77.30(15) ?
C30 N2 C26 S4 . . . . -177.53(15) ?
C27 N2 C26 S4 . . . . 3.2(3) ?
C30 N2 C26 S3 . . . . 3.3(2) ?
C27 N2 C26 S3 . . . . -175.90(14) ?
C25 S3 C26 N2 . . . . -178.38(14) ?
C25 S3 C26 S4 . . . . 2.42(13) ?
C26 N2 C27 C28 . . . . 66.6(2) ?
C30 N2 C27 C28 . . . . -112.7(2) ?
C26 N2 C27 C29 . . . . -64.3(2) ?
C30 N2 C27 C29 . . . . 116.4(2) ?
C26 N2 C30 C31 . . . . -115.4(2) ?
C27 N2 C30 C31 . . . . 63.9(2) ?
C26 N2 C30 C32 . . . . 118.3(2) ?
C27 N2 C30 C32 . . . . -62.4(2) ?
